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Compound Detail

CHEMBL570823

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CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(C(F)(F)F)cc4)CC3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL570823
Phase Preclinical
Structure Type MOL
InChI Key DEKWQMMVPGEFFP-UHFFFAOYSA-N
2
Targets
9
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

506.5
MW (Da)
3.05
ALogP
7
HBA
2
HBD
103.6
PSA (Ų)
0.52
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21F3N6O3S
MW 506.51
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.69

Activity Summary

EC50 5 meas. best 6.62
IC50 2 meas. best 5.82
Ki 2 meas. best 4.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Staphylococcus aureus
CHEMBL352
 EC50 6.62 5.634 240.0 5
Autotaxin
CHEMBL3691
 IC50 5.82 5.82 1500.0 2
Autotaxin
CHEMBL3691
 Ki 4.88 4.88 13200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Staphylococcus aureus EC50 = 240.0 nM 6.62 Potentiation of ciprofloxacin-induced antibacterial activity against methicillin... 31307763
Autotaxin IC50 = 1500.0 nM 5.82 Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockad... 20041668
Autotaxin IC50 = 1500.0 nM 5.82 Inhibition of C-terminal FLAG tagged human recombinant ATX expressed in insect s... 27544588
Staphylococcus aureus EC50 = 2900.0 nM 5.54 Potentiation of mitomycin-c-induced antibacterial activity against methicillin r... 31307763
Staphylococcus aureus EC50 = 4000.0 nM 5.4 Antibacterial activity against methicillin resistant Staphylococcus aureus USA30... 31307763
Staphylococcus aureus EC50 = 4700.0 nM 5.33 Potentiation of H2O2-induced antibacterial activity against methicillin resistan... 31307763
Staphylococcus aureus EC50 = 5200.0 nM 5.28 Antibacterial activity against Staphylococcus aureus SH1000 incubated for 18 hrs... 31307763
Autotaxin Ki = 13200.0 nM 4.88 Noncompetitive type inhibition of human autotaxin at enzyme-substrate complex is... 20041668
Autotaxin Ki = 13200.0 nM 4.88 Noncompetitive type inhibition of human autotaxin at free state isolated from MD... 20041668

Literature References

PubMed DOI Target Context # Activities
31307763 10.1016/j.bmc.2019.06.025 Staphylococcus aureus 6
20041668 10.1021/jm9012328 Autotaxin 4
20041668 10.1021/jm9012328 Glycerophosphocholine cholinephosphodiesterase ENPP6 1
20041668 10.1021/jm9012328 Ectonucleotide pyrophosphatase/phosphodiesterase family member 7 1
31307763 10.1016/j.bmc.2019.06.025 Escherichia coli 1
31307763 10.1016/j.bmc.2019.06.025 Unchecked 1
27544588 10.1016/j.bmc.2016.08.004 Autotaxin 1

Data from ChEMBL 36 via Core Engine